2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

C25H31Cl2N3O — CID 25067046

IUPAC2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H31Cl2N3O/c1-28(20-11-12-22(26)23(27)16-20)18-25(31)30-15-7-10-21(19-8-3-2-4-9-19)24(30)17-29-13-5-6-14-29/h2-4,8-9,11-12,16,21,24H,5-7,10,13-15,17-18H2,1H3/t21-,24+/m1/s1
InChIKeyHXWCQEQIPYCSAM-QPPBQGQZSA-N
MW460.45 g/mol
LogP5.30
Rot. Bonds6

About 2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 25067046) has the molecular formula C25H31Cl2N3O and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID25067046
Molecular FormulaC25H31Cl2N3O
Molecular Weight460.45 g/mol
Exact Mass459.18
IUPAC Name2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESCN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H31Cl2N3O/c1-28(20-11-12-22(26)23(27)16-20)18-25(31)30-15-7-10-21(19-8-3-2-4-9-19)24(30)17-29-13-5-6-14-29/h2-4,8-9,11-12,16,21,24H,5-7,10,13-15,17-18H2,1H3/t21-,24+/m1/s1
InChIKeyHXWCQEQIPYCSAM-QPPBQGQZSA-N
XLogP5.30
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 25067046) is 2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is HXWCQEQIPYCSAM-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H31Cl2N3O/c1-28(20-11-12-22(26)23(27)16-20)18-25(31)30-15-7-10-21(19-8-3-2-4-9-19)24(30)17-29-13-5-6-14-29/h2-4,8-9,11-12,16,21,24H,5-7,10,13-15,17-18H2,1H3/t21-,24+/m1/s1.
What are the key properties of 2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 460.45 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 25067046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).